491 skills found · Page 4 of 17
dralgroup / MlatomAI-enhanced computational chemistry
NVIDIA / Nvalchemi Toolkit OpsALCHEMI Toolkit-Ops is a collection of optimized batch kernels to accelerate computational chemistry and material science workflows.
WMD-group / SMACTPython package to aid materials design and informatics
BioinfoMachineLearning / FlowDockA geometric flow matching model for generative protein-ligand docking and affinity prediction. (ISMB 2025)
GrossfieldLab / LoosLOOS: a lightweight object-oriented structure analysis library
grimme-lab / Xtb PythonPython API for the extended tight binding program package
grimme-lab / DxtbEfficient And Fully Differentiable Extended Tight-Binding
diffqc / DqcDifferentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)
SUNCAT-Center / CatLearnA machine learning environment for atomic-scale modeling in surface science and catalysis.
JaGeo / LobsterPyPackage to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemistry
molinfo-vienna / CDPKitThe Chemical Data Processing Toolkit
SMTG-Bham / ShakeNBreakDefect structure-searching employing chemically-guided bond distortions
RMeli / Spyrmsd📐 Symmetry-corrected RMSD in Python
RagnarB83 / AshASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit solution, crystal or protein environment.
qubekit / QUBEKitQuantum Mechanical Bespoke Force Field Derivation Toolkit
Nix-QChem / NixOS QChemNix expressions for HPC/Quantum chemistry software packages
SUNCAT-Center / CatKitGeneral purpose tools for high-throughput catalysis
swsoyee / R3dmol🧬 An R package for visualizing molecular data in 3D
cxhernandez / MolencoderMolecular AutoEncoder in PyTorch
qcscine / SparrowNo description available
